[4-(difluoromethoxy)anilino]-[[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]amino]methanol

C25H27F2N7O2 — CID 123992453

IUPAC[4-(difluoromethoxy)anilino]-[[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]amino]methanol
SMILESCn1nccc1-c1nnc(N2CCC(NC(O)Nc3ccc(OC(F)F)cc3)CC2)c2ccccc12
InChIInChI=1S/C25H27F2N7O2/c1-33-21(10-13-28-33)22-19-4-2-3-5-20(19)23(32-31-22)34-14-11-17(12-15-34)30-25(35)29-16-6-8-18(9-7-16)36-24(26)27/h2-10,13,17,24-25,29-30,35H,11-12,14-15H2,1H3
InChIKeyJEAKQPHAUJQBQU-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.58
Rot. Bonds8

About [4-(difluoromethoxy)anilino]-[[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]amino]methanol

[4-(difluoromethoxy)anilino]-[[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]amino]methanol (PubChem CID 123992453) has the molecular formula C25H27F2N7O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is [4-(difluoromethoxy)anilino]-[[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]amino]methanol.

Molecular Properties

Compound Name[4-(difluoromethoxy)anilino]-[[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]amino]methanol
PubChem CID123992453
Molecular FormulaC25H27F2N7O2
Molecular Weight495.53 g/mol
Exact Mass495.22
IUPAC Name[4-(difluoromethoxy)anilino]-[[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]amino]methanol
SMILESCn1nccc1-c1nnc(N2CCC(NC(O)Nc3ccc(OC(F)F)cc3)CC2)c2ccccc12
InChIInChI=1S/C25H27F2N7O2/c1-33-21(10-13-28-33)22-19-4-2-3-5-20(19)23(32-31-22)34-14-11-17(12-15-34)30-25(35)29-16-6-8-18(9-7-16)36-24(26)27/h2-10,13,17,24-25,29-30,35H,11-12,14-15H2,1H3
InChIKeyJEAKQPHAUJQBQU-UHFFFAOYSA-N
XLogP3.58
TPSA100.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-(4-Ethoxyanilino)-6-methyl-5-(1,2,3,4-tetrahydroisoquinolin-4-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile
CID 45485220
N-(4-Methoxyphenyl)-5-(1-methyl-1H-pyrazol-4-yl)isoquinolin-3-amine
CID 73386762
4-Phthalazin-1-yl-piperazine-1-carboxylic acid (4-trifluoromethoxy-phenyl)-amide
CID 44396024
6-(3-methylpyridin-2-yl)-N-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine
CID 11246461
2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 56932870
N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide
CID 59627401
(2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride
CID 67342509
(2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 67342510
4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride
CID 67342512
4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 67342513
(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride
CID 67342515
(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 67342516

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)anilino]-[[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]amino]methanol?
The IUPAC name of [4-(difluoromethoxy)anilino]-[[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]amino]methanol (CID 123992453) is [4-(difluoromethoxy)anilino]-[[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]amino]methanol.
What is the SMILES notation for [4-(difluoromethoxy)anilino]-[[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]amino]methanol?
The canonical SMILES for [4-(difluoromethoxy)anilino]-[[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]amino]methanol is Cn1nccc1-c1nnc(N2CCC(NC(O)Nc3ccc(OC(F)F)cc3)CC2)c2ccccc12.
What is the InChIKey of [4-(difluoromethoxy)anilino]-[[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]amino]methanol?
The InChIKey is JEAKQPHAUJQBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O2/c1-33-21(10-13-28-33)22-19-4-2-3-5-20(19)23(32-31-22)34-14-11-17(12-15-34)30-25(35)29-16-6-8-18(9-7-16)36-24(26)27/h2-10,13,17,24-25,29-30,35H,11-12,14-15H2,1H3.
What are the key properties of [4-(difluoromethoxy)anilino]-[[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]amino]methanol?
[4-(difluoromethoxy)anilino]-[[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]amino]methanol has a molecular weight of 495.53 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)anilino]-[[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]amino]methanol is sourced from PubChem (CID 123992453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).